CID 443120

S-(p-azidophenacyl)glutathione

Structural Information

Molecular Formula
C18H22N6O7S
SMILES
C1=CC(=CC=C1C(=O)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N)N=[N+]=[N-]
InChI
InChI=1S/C18H22N6O7S/c19-12(18(30)31)5-6-15(26)22-13(17(29)21-7-16(27)28)8-32-9-14(25)10-1-3-11(4-2-10)23-24-20/h1-4,12-13H,5-9,19H2,(H,21,29)(H,22,26)(H,27,28)(H,30,31)/t12-,13-/m0/s1
InChIKey
POHHFIIXXRDDJW-STQMWFEESA-N
Compound name
(2S)-2-amino-5-[[(2R)-3-[2-(4-azidophenyl)-2-oxoethyl]sulfanyl-1-(carboxymethylamino)-1-oxopropan-2-yl]amino]-5-oxopentanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

24
References

9
Patents

466.12708 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.13436 210.4
[M+Na]+ 489.11630 197.5
[M+NH4]+ 484.16090 205.4
[M+K]+ 505.09024 223.0
[M-H]- 465.11980 196.3
[M+Na-2H]- 487.10175 196.4
[M]+ 466.12653 211.6
[M]- 466.12763 211.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe